(R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate

Introduction

CAS No. :	77119-84-7	MDL No. :	MFCD00672509
Formula :	C15H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDSWSVBXRBXPRL-GFCCVEGCSA-N
M.W :	279.33	Pubchem ID :	637614
Synonyms :		Chemical Name :	(R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.66
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.531 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.138 mg/ml ; 0.000495 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0372 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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